1-tridecanoyl-sn-glycerol MG(13:0/0:0/0:0) Mrv1652303032023402D 21 20 0 0 1 0 999 V2000 24.1424 -6.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1814 -7.0346 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.2201 -6.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1423 -5.3699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2589 -7.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4312 -8.1446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.9365 -8.1584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.4279 -4.9575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4279 -4.1862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7138 -5.3706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9998 -4.9575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2856 -5.3706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5716 -4.9575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8575 -5.3706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1435 -4.9575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4293 -5.3706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7153 -4.9575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0011 -5.3706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2871 -4.9575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5730 -5.3706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8589 -4.9575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 1 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 4 8 1 0 0 0 0 5 3 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > <DATABASE_ID> FDB044846 > <DATABASE_NAME> foodb > <SMILES> [H][C@@](O)(CO)COC(=O)CCCCCCCCCCCC > <INCHI_IDENTIFIER> InChI=1S/C16H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-16(19)20-14-15(18)13-17/h15,17-18H,2-14H2,1H3/t15-/m1/s1 > <INCHI_KEY> CLRCAFAXMVNJRH-OAHLLOKOSA-N > <FORMULA> C16H32O4 > <MOLECULAR_WEIGHT> 288.428 > <EXACT_MASS> 288.23005951 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 52 > <JCHEM_AVERAGE_POLARIZABILITY> 36.02853141127114 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (2R)-2,3-dihydroxypropyl tridecanoate > <ALOGPS_LOGP> 4.28 > <JCHEM_LOGP> 3.748333884666666 > <ALOGPS_LOGS> -3.83 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 15.561713304317518 > <JCHEM_PKA_STRONGEST_ACIDIC> 13.619245765321082 > <JCHEM_PKA_STRONGEST_BASIC> -2.968684336972288 > <JCHEM_POLAR_SURFACE_AREA> 66.75999999999999 > <JCHEM_REFRACTIVITY> 80.30449999999999 > <JCHEM_ROTATABLE_BOND_COUNT> 15 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 4.24e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R)-2,3-dihydroxypropyl tridecanoate > <JCHEM_VEBER_RULE> 0 > <FOODB_ID> FDB044846 > <GENERIC_NAME> MG(13:0/0:0/0:0) $$$$